mpi

Contains all the functions and providers for parallelization with MPI.

Providers

mpi_initialized

File : mpi/mpi.irp.f

logical :: mpi_initialized

Always true. Initialized MPI

Needed by:

ezfio_filename

mpi_master

File : mpi/mpi.irp.f

logical :: mpi_master

If true, rank is zero

Needs:

mpi_rank

Needed by:

ao_cartesian ao_coef ao_expo ao_integrals_threshold ao_md5 ao_nucl ao_num ao_power ao_prim_num ao_two_e_integrals_in_map cas_bitmask ci_energy correlation_energy_ratio_max data_energy_proj data_energy_var data_one_e_dm_alpha_mo data_one_e_dm_beta_mo davidson_sze_max disk_access_nuclear_repulsion disk_based_davidson distributed_davidson do_direct_integrals do_pseudo do_pt2 elec_alpha_num elec_beta_num element_name energy_iterations frozen_orb_scf generators_bitmask generators_bitmask_restart io_ao_integrals_e_n io_ao_integrals_kinetic io_ao_integrals_overlap io_ao_integrals_pseudo io_ao_one_e_integrals io_ao_two_e_integrals io_ao_two_e_integrals_erf io_mo_integrals_e_n

io_mo_integrals_kinetic io_mo_integrals_pseudo io_mo_one_e_integrals io_mo_two_e_integrals io_mo_two_e_integrals_erf level_shift max_dim_diis mo_class mo_coef mo_guess_type mo_integrals_threshold mo_label mo_num mo_occ mo_two_e_integrals_in_map mu_erf n_cas_bitmask n_core_orb n_det n_det_generators n_det_iterations n_det_max n_det_max_full n_det_print_wf n_det_selectors n_generators_bitmask n_generators_bitmask_restart n_int n_it_scf_max n_iter n_states n_states_diag no_ivvv_integrals no_vvv_integrals no_vvvv_integrals nthreads_davidson nthreads_pt2 nucl_charge nucl_charge_remove

nucl_coord nucl_label nucl_num nuclear_repulsion only_expected_s2 pseudo_dz_k pseudo_dz_kl pseudo_grid_rmax pseudo_grid_size pseudo_klocmax pseudo_kmax pseudo_lmax pseudo_n_k pseudo_n_kl pseudo_v_k pseudo_v_kl psi_cas psi_coef psi_coef_max psi_det psi_det_alpha_unique psi_det_beta_unique psi_det_size pt2_e0_denominator pt2_iterations pt2_max pt2_n_teeth pt2_relative_error qp_max_mem read_wf s2_eig scf_algorithm state_following target_energy thresh_scf threshold_davidson threshold_diis threshold_generators used_weight

mpi_rank

File : mpi/mpi.irp.f

integer :: mpi_rank
integer :: mpi_size

Rank of MPI process and number of MPI processes

Needed by:

mpi_master

mpi_size

File : mpi/mpi.irp.f

integer :: mpi_rank
integer :: mpi_size

Rank of MPI process and number of MPI processes

Needed by:

mpi_master

Subroutines / functions

broadcast_chunks_double:()

File : mpi/mpi.irp.f_template_97

subroutine broadcast_chunks_double(A, LDA)

Broadcast with chunks of ~2GB

broadcast_chunks_integer:()

File : mpi/mpi.irp.f_template_97

subroutine broadcast_chunks_integer(A, LDA)

Broadcast with chunks of ~2GB

broadcast_chunks_integer8:()

File : mpi/mpi.irp.f_template_97

subroutine broadcast_chunks_integer8(A, LDA)

Broadcast with chunks of ~2GB

mpi_print:()

File : mpi/mpi.irp.f

subroutine mpi_print(string)

Print string to stdout if the MPI rank is zero.

Needs:

mpi_master

Called by:

run_slave_main()